5-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 320973
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(cc(c(c1)OC)OCCC)Cl
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OC)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H22ClN3O2/c1-3-6-23-17-8-13(18)12(7-16(17)22-2)9-21-5-4-14-15(10-21)20-11-19-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: BUVGMRHESZDLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-chloro-5-methoxy-4-propoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7968022
• LogD (pH = 7.4): 2.289798
• Log P: 2.5013382
• 摩尔折射率: 91.9472 cm^3
• 极化性: 35.411068 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.07
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6